6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide

C55H110N4O3 — CID 164773663

About 6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide

6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide (PubChem CID 164773663) has the molecular formula C55H110N4O3 and a molecular weight of 875.51 g/mol. Its IUPAC name is 6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide.

Molecular Properties

• Compound Name: 6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide
• PubChem CID: 164773663
• Molecular Formula: C55H110N4O3
• Molecular Weight: 875.51 g/mol
• Exact Mass: 874.86
• IUPAC Name: 6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide
• SMILES: CCCCCCCCC(CCCCCC)CNC(=O)CCCCCN(CCCCCC(=O)NCC(CCCCCC)CCCCCCCC)CCN(CCO)C1CCCCCC1
• InChI: InChI=1S/C55H110N4O3/c1-5-9-13-17-19-27-37-51(35-25-15-11-7-3)49-56-54(61)41-31-23-33-43-58(45-46-59(47-48-60)53-39-29-21-22-30-40-53)44-34-24-32-42-55(62)57-50-52(36-26-16-12-8-4)38-28-20-18-14-10-6-2/h51-53,60H,5-50H2,1-4H3,(H,56,61)(H,57,62)
• InChIKey: ALLRHFLPPKVAQL-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.51
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide?

The IUPAC name of 6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide (CID 164773663) is 6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide.

What is the SMILES notation for 6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide?

The canonical SMILES for 6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide is CCCCCCCCC(CCCCCC)CNC(=O)CCCCCN(CCCCCC(=O)NCC(CCCCCC)CCCCCCCC)CCN(CCO)C1CCCCCC1.

What is the InChIKey of 6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide?

The InChIKey is ALLRHFLPPKVAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H110N4O3/c1-5-9-13-17-19-27-37-51(35-25-15-11-7-3)49-56-54(61)41-31-23-33-43-58(45-46-59(47-48-60)53-39-29-21-22-30-40-53)44-34-24-32-42-55(62)57-50-52(36-26-16-12-8-4)38-28-20-18-14-10-6-2/h51-53,60H,5-50H2,1-4H3,(H,56,61)(H,57,62).

What are the key properties of 6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide?

6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide has a molecular weight of 875.51 g/mol, XLogP of 14.33, 46 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide is sourced from PubChem (CID 164773663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).